Density functional: revTPSS
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -9.62 | -9.88 | -9.98 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.20 | -0.22 | 0.10 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.05 | -4.34 | -4.63 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -5.74 | -6.63 | -6.95 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.98 | -4.13 | -4.70 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.17 | -4.71 | -5.36 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -3.37 | -4.03 | -5.39 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -9.95 | -10.58 | -12.02 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -7.34 | -7.44 | -7.44 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -5.45 | -5.52 | -5.53 |
| MD | -5.45 | -5.75 | -6.19 | |||||
| MAD | 5.49 | 5.75 | 6.21 | |||||
| RMSD | 6.15 | 6.43 | 6.93 | |||||